Signals Blog

Building ChemTab: Cheminformatics on the iPad

Tablet devices represent a fundamentally new software platform with much to offer as scientific data analysis tools. The touch interface and extreme portability offered by tablets such as iPad, Android, and TouchPad will lead to new kinds of applications than what the last twenty years has produced on the desktop. But this potential can only be unlocked through applications.

I'm busy working on brand new tablet application called ChemTab™ designed to make it easy and fun to use chemistry data on the iPad™.

What Will ChemTab Do?

ChemTab is an app for viewing and manipulating Structure Data Files (SD Files) on the iPad. SD Files are ubiquitous in chemistry and related fields such as drug discovery. Although a number of spreadsheet-like applications exist as desktop applications, ChemTab will be unique in offering a simple, intuitive interface to working with potentially very large SD files on iPad.

As the 1.0 release of ChemTab grow closer, I'll be providing more details here.

How Will ChemTab Work?

ChemTab will be a native application for sale on the Apple App Store. It will run even without a network connection. It will be capable of using the iPad's file system. ChemTab will even be capable of opening SD Files in email attachments, on Websites, and from applications such as Dropbox.

We're building ChemTab using mainly standard Web technologies including HTML, CSS, and JavaScript. A small amount of native code is being written to fill in the gaps in what these technologies offer.

Our chemical structure drawing package ChemWriter, which is written in JavaScript, will factor prominently in the development of ChemTab.

This approach will enable ChemTab to run with minimal modification on other tablet devices such as Android and HP's TouchPad.

Why Should You Care?

If you're a chemist, ChemTab will offer a compelling alternative to printed structure-data reports still commonly used today to review data and develop new ideas. Instead of a flipping back and forth through a static pile of paper, your data will come to life on your tablet device. You'll be able to navigate and use your chemical datasets like never before through a convenient, easy-to-learn touch interface.

If you're a publisher of chemical information, ChemTab will offer a medium to reach the growing audience of mobile device users eager for ways to put their tablets to use for chemical data exploration and analysis.

If you're involved with Cheminformatics or curious about mobile app development, articles to follow will offer firsthand experiences with a new way of developing applications, and integrating ChemWriter into a complex application.

How to Learn More

I'll be posting a series of articles on ChemTab and its creation over the next few weeks leading up to its release in the App Store. I'll also be giving a talk at the Denver ACS Meeting that will feature an up-to-date look at the approach and application itself. If you find this topic interesting, follow me on Twitter for links to technologies, ideas, and resources I'll be using.